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(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C15H10ClF6N7O — CID 156539654

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)Nc2cc(C(F)(F)F)[nH]n2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C15H10ClF6N7O/c1-13(15(20,21)22)5-28(6-4-23-10-3-8(16)27-29(10)11(6)13)12(30)24-9-2-7(25-26-9)14(17,18)19/h2-4H,5H2,1H3,(H2,24,25,26,30)/t13-/m1/s1
InChIKeyOXGUQWOVUUSHQZ-CYBMUJFWSA-N
MW453.73 g/mol
LogP4.00
Rot. Bonds1

About (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539654) has the molecular formula C15H10ClF6N7O and a molecular weight of 453.73 g/mol. Its IUPAC name is (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539654
Molecular FormulaC15H10ClF6N7O
Molecular Weight453.73 g/mol
Exact Mass453.05
IUPAC Name(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)Nc2cc(C(F)(F)F)[nH]n2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C15H10ClF6N7O/c1-13(15(20,21)22)5-28(6-4-23-10-3-8(16)27-29(10)11(6)13)12(30)24-9-2-7(25-26-9)14(17,18)19/h2-4H,5H2,1H3,(H2,24,25,26,30)/t13-/m1/s1
InChIKeyOXGUQWOVUUSHQZ-CYBMUJFWSA-N
XLogP4.00
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.73
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539654) is (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is C[C@@]1(C(F)(F)F)CN(C(=O)Nc2cc(C(F)(F)F)[nH]n2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is OXGUQWOVUUSHQZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H10ClF6N7O/c1-13(15(20,21)22)5-28(6-4-23-10-3-8(16)27-29(10)11(6)13)12(30)24-9-2-7(25-26-9)14(17,18)19/h2-4H,5H2,1H3,(H2,24,25,26,30)/t13-/m1/s1.
What are the key properties of (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 453.73 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 156539654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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